MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03293649

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCCC)c1c2c(ccc1)c(ccc2O)C

InChI:

InChI=1/C15H19NO3S/c1-3-4-10-16-20(18,19)14-7-5-6-12-11(2)8-9-13(17)15(12)14/h5-9,16-17H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1667 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -4.25691	SlogP: 2.93222	Reactive groups: 0

Topological Properties
Globularity: 0.193214	Sterimol/B1: 2.58591	Sterimol/B2: 3.36137	Sterimol/B3: 6.06653
Sterimol/B4: 6.10995	Sterimol/L: 14.372

Surface and Volume Properties
Accessible surface: 509.548	Positive charged surface: 310.963	Negative charged surface: 191.531	Volume: 272.125
Hydrophobic surface: 398.922	Hydrophilic surface: 110.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.